3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide

C21H13F6N3O3 — CID 87988589

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
SMILESO=C1NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C(=O)Nc2ccon2)c2ccccc21
InChIInChI=1S/C21H13F6N3O3/c22-20(23,24)11-7-10(8-12(9-11)21(25,26)27)17-16(19(32)28-15-5-6-33-30-15)13-3-1-2-4-14(13)18(31)29-17/h1-9,16-17H,(H,29,31)(H,28,30,32)
InChIKeyGSGOONQELVUNIJ-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.92
Rot. Bonds3

About 3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide

3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide (PubChem CID 87988589) has the molecular formula C21H13F6N3O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
PubChem CID87988589
Molecular FormulaC21H13F6N3O3
Molecular Weight469.34 g/mol
Exact Mass469.09
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
SMILESO=C1NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C(=O)Nc2ccon2)c2ccccc21
InChIInChI=1S/C21H13F6N3O3/c22-20(23,24)11-7-10(8-12(9-11)21(25,26)27)17-16(19(32)28-15-5-6-33-30-15)13-3-1-2-4-14(13)18(31)29-17/h1-9,16-17H,(H,29,31)(H,28,30,32)
InChIKeyGSGOONQELVUNIJ-UHFFFAOYSA-N
XLogP4.92
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide (CID 87988589) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide is O=C1NC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C(=O)Nc2ccon2)c2ccccc21.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
The InChIKey is GSGOONQELVUNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N3O3/c22-20(23,24)11-7-10(8-12(9-11)21(25,26)27)17-16(19(32)28-15-5-6-33-30-15)13-3-1-2-4-14(13)18(31)29-17/h1-9,16-17H,(H,29,31)(H,28,30,32).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide?
3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide has a molecular weight of 469.34 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 87988589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).